10.1021/jp5080048.s001
Hui-Yan Zhao
Hui-Yan
Zhao
Jing Wang
Jing
Wang
Xiu-Jie Su
Xiu-Jie
Su
Dong-Bo Zhang
Dong-Bo
Zhang
Ying Liu
Ying
Liu
Ice Carbons
American Chemical Society
2014
oxygen nets
carbon phases
ice CarbonsOn
bulk modulus
superhard materials
tP 12 superdense carbon allotropes
hardness 94.1 GPa
1.4 GPa
carbon structures
ice phases
sp 3
2014-11-26 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Ice_Carbons/2231539
On
the basis of the topologically distinct oxygen nets of crystalline
ice phases, a series of carbon structures with sp<sup>3</sup> bonding
are constructed. Five new low-energy polymorphous phases of carbon,
named “ice carbons”, are predicted by using the first-principles
calculations. Their hardnesses are about 88.5–98.5% that of
diamond, indicating that these new carbon phases are superhard materials.
In particular, the new “<i>ice</i><sup>III</sup>-carbon”
has the highest hardness 94.1 GPa that only 1.4 GPa smaller than that
of diamond. Moreover, it also has slightly lower bulk modulus, which
display similar properties with <i>h</i>P3, <i>t</i>I12, and <i>t</i>P12 superdense carbon allotropes.